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ID: ALA4557517
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O4S
Molecular Weight: 370.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C16H19ClN2O4S/c1-19(14-7-8-24(22,23)11-14)16(21)10-18-15(20)6-5-12-3-2-4-13(17)9-12/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,20)/b6-5+
Standard InChI Key: NPOLAOMBQHORBK-AATRIKPKSA-N
Associated Targets(Human)
SW-620 (52400 Activities)
HT-29 (80576 Activities)
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HCT-116 (91556 Activities)
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DLD-1 (17511 Activities)
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KLF5 Tchem Kruppel-like factor 5 (178 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 370.86 | Molecular Weight (Monoisotopic): 370.0754 | AlogP: 1.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: | CX LogP: 0.06 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.86 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):